Thanamycin

Details

• Internal ID: 11ab6521-6f94-448c-8d7b-25687184fef1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(9E)-24-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxyhexadecanoylamino)-9-ethylidene-24-hydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-15-(1H-indol-4-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,16,19,22,25-heptazacyclooctacos-6-yl]-2-hydroxyacetic acid
• InChI: InChI=1S/C60H91ClN10O22/c1-4-6-7-8-9-10-11-12-13-14-19-42(74)44(76)29-46(78)64-41-31-93-58(90)48(45(77)30-61)69-56(87)49(50(81)57(88)89)70-52(83)36(5-2)65-51(82)35(32(3)73)27-43(75)39(26-33-17-15-18-37-34(33)20-24-63-37)67-53(84)38(21-25-72)66-54(85)40(28-47(79)80)68-59(91)60(92,22-16-23-62)71-55(41)86/h5,15,17-18,20,24,32,35,38-42,44-45,48-50,63,72-74,76-77,81,92H,4,6-14,16,19,21-23,25-31,62H2,1-3H3,(H,64,78)(H,65,82)(H,66,85)(H,67,84)(H,68,91)(H,69,87)(H,70,83)(H,71,86)(H,79,80)(H,88,89)/b36-5+
• InChI Key: SQDCBBWHYFBJCF-FQAFZQKHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₁ClN₁₀O₂₂
• Molecular Weight: 1339.90 g/mol
• Exact Mass: 1338.5997923 g/mol
• Topological Polar Surface Area (TPSA): 534.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -2.98
• H-Bond Acceptor: 21
• H-Bond Donor: 19
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8768	87.68%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3896	38.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8172	81.72%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.8265	82.65%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9705	97.05%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8770	87.70%
CYP3A4 substrate	+	0.7494	74.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8506	85.06%
CYP3A4 inhibition	-	0.5895	58.95%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8067	80.67%
CYP2D6 inhibition	-	0.8889	88.89%
CYP1A2 inhibition	-	0.8183	81.83%
CYP2C8 inhibition	+	0.8215	82.15%
CYP inhibitory promiscuity	-	0.8537	85.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4891	48.91%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7494	74.94%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7351	73.51%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8391	83.91%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6605	66.05%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	+	0.6064	60.64%
Androgen receptor binding	+	0.7573	75.73%
Thyroid receptor binding	+	0.6866	68.66%
Glucocorticoid receptor binding	+	0.7371	73.71%
Aromatase binding	+	0.7202	72.02%
PPAR gamma	+	0.7336	73.36%
Honey bee toxicity	-	0.6623	66.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5773	57.73%
Fish aquatic toxicity	+	0.9283	92.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.83%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.59%	83.82%
CHEMBL3837	P07711	Cathepsin L	98.65%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.77%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.03%	90.08%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	96.78%	92.88%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	96.46%	96.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.61%	97.79%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	95.52%	92.32%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	95.31%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.39%	88.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.50%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.27%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.18%	95.50%
CHEMBL4581	P52732	Kinesin-like protein 1	91.58%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.51%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.04%	92.62%
CHEMBL299	P17252	Protein kinase C alpha	90.80%	98.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.66%	97.64%
CHEMBL1980	Q14524	Sodium channel protein type V alpha subunit	90.18%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	88.87%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.84%	99.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.82%	97.29%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.61%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.27%	83.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.02%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.77%	95.89%
CHEMBL2535	P11166	Glucose transporter	86.71%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.23%	94.80%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.11%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.06%	98.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.18%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.96%	96.25%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.03%	91.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.60%	97.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.54%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	83.46%	90.20%
CHEMBL255	P29275	Adenosine A2b receptor	83.06%	98.59%
CHEMBL1937	Q92769	Histone deacetylase 2	83.01%	94.75%
CHEMBL3384	Q16512	Protein kinase N1	82.77%	80.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.62%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.17%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL4805	Q99572	P2X purinoceptor 7	81.25%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.56%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132528124
• LOTUS: LTS0266154
• wikiData: Q105257774